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ENAMINE-ZINC04808083

 MMsINC code: MMs01552507
Type: Neutral
Formula: C19H22BrNO4
SMILES:   Brc1cc(C(OCC(=O)NC23CC4CC(C2)CC(C3)C4)=O)c(O)cc1
InChI:   InChI=1/C19H22BrNO4/c20-14-1-2-16(22)15(6-14)18(24)25-10-17(23)21-19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13,22H,3-5,7-10H2,(H,21,23)/t11-,12+,13-,19-

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Potential Energy
Epot(MMFF94)=83.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.292 g/mol  logS: -5.4941  SlogP: 3.3965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509945  Sterimol/B1: 3.61991  Sterimol/B2: 3.70379  Sterimol/B3: 4.58953
  Sterimol/B4: 5.49463  Sterimol/L: 17.1294 
 
 Surface and Volume Properties
  Accessible surface: 609.847  Positive charged surface: 380.921  Negative charged surface: 228.927  Volume: 338.5
  Hydrophobic surface: 500.652  Hydrophilic surface: 109.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.